[4-(2-amino-4-oxo-5,8-dihydro-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enyl] dihydrogen phosphate
| Internal ID | 02c56106-0f53-4290-81c8-1fcf70db69db |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives |
| IUPAC Name | [4-(2-amino-4-oxo-5,8-dihydro-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enyl] dihydrogen phosphate |
| SMILES (Canonical) | C1=C(NC2=C(N1)N=C(NC2=O)N)C(=C(C(COP(=O)(O)O)O)S)S |
| SMILES (Isomeric) | C1=C(NC2=C(N1)N=C(NC2=O)N)C(=C(C(COP(=O)(O)O)O)S)S |
| InChI | InChI=1S/C10H14N5O6PS2/c11-10-14-8-5(9(17)15-10)13-3(1-12-8)6(23)7(24)4(16)2-21-22(18,19)20/h1,4,13,16,23-24H,2H2,(H2,18,19,20)(H4,11,12,14,15,17) |
| InChI Key | AARMQWMPBSVRAR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H14N5O6PS2 |
| Molecular Weight | 395.40 g/mol |
| Exact Mass | 395.01231253 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -0.43 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [4-(2-amino-4-oxo-5,8-dihydro-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enyl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/1775cb20-808e-11ee-812b-e39ae69dbab4.jpg "2D Structure of [4-(2-amino-4-oxo-5,8-dihydro-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enyl] dihydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6973 | 69.73% |
| Caco-2 | - | 0.8144 | 81.44% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4564 | 45.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9200 | 92.00% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8135 | 81.35% |
| P-glycoprotein inhibitior | - | 0.8289 | 82.89% |
| P-glycoprotein substrate | - | 0.6362 | 63.62% |
| CYP3A4 substrate | + | 0.5577 | 55.77% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8648 | 86.48% |
| CYP3A4 inhibition | - | 0.8768 | 87.68% |
| CYP2C9 inhibition | - | 0.7917 | 79.17% |
| CYP2C19 inhibition | - | 0.7670 | 76.70% |
| CYP2D6 inhibition | - | 0.8731 | 87.31% |
| CYP1A2 inhibition | - | 0.7774 | 77.74% |
| CYP2C8 inhibition | - | 0.8491 | 84.91% |
| CYP inhibitory promiscuity | - | 0.8816 | 88.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5685 | 56.85% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9759 | 97.59% |
| Skin irritation | - | 0.7653 | 76.53% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7284 | 72.84% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8334 | 83.34% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5865 | 58.65% |
| Acute Oral Toxicity (c) | III | 0.5754 | 57.54% |
| Estrogen receptor binding | + | 0.6153 | 61.53% |
| Androgen receptor binding | + | 0.6757 | 67.57% |
| Thyroid receptor binding | + | 0.6811 | 68.11% |
| Glucocorticoid receptor binding | + | 0.7079 | 70.79% |
| Aromatase binding | + | 0.6729 | 67.29% |
| PPAR gamma | + | 0.6823 | 68.23% |
| Honey bee toxicity | - | 0.6572 | 65.72% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.6479 | 64.79% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.72% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.43% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.59% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.17% | 85.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.81% | 97.29% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.55% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.28% | 94.45% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 92.25% | 94.01% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.48% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.84% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.46% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.77% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.29% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.73% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.27% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.70% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.07% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163045605 |
| LOTUS | LTS0012828 |
| wikiData | Q103815959 |